element(s): ['Al', 'Pd'] AFLOW prototype label: AB_hR26_148_a2f_b2f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.732393', '0.33556832', '0.5574733', '0.84810628', '0.59879838', '0.25162269', '0.65374741', '0.096413033', '0.056906892', '0.34500705', '0.098395144', '0.75098957', '0.15501208', '0.59773116'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.88934731 0.06932761 0.66812599] [0.58436165 0.57084801 0.66726104] [0. 0. 0.5 ] [0.8901372 0.06837455 0.1667697 ] [0.58307863 0.57017978 0.16791094]] spacegroup = 148 cell = [[15.7324, 0, 0], [-7.8662, 13.624658062498, 0], [0, 0, 5.2793]] ========================================= Step Time Energy fmax BFGS: 0 13:19:02 -1020.212854 12.096202 BFGS: 1 13:19:02 -1022.539196 12.059894 BFGS: 2 13:19:03 -1024.807654 12.019721 BFGS: 3 13:19:03 -1027.068692 11.976794 BFGS: 4 13:19:04 -1029.331550 11.938311 BFGS: 5 13:19:04 -1031.599028 11.894256 BFGS: 6 13:19:05 -1033.867654 11.851159 BFGS: 7 13:19:05 -1036.125159 11.805533 BFGS: 8 13:19:06 -1038.370774 11.756027 BFGS: 9 13:19:07 -1040.603418 11.735150 BFGS: 10 13:19:07 -1042.822031 11.730655 BFGS: 11 13:19:07 -1045.024998 11.723128 BFGS: 12 13:19:07 -1047.210896 11.711868 BFGS: 13 13:19:07 -1049.378117 11.697742 BFGS: 14 13:19:07 -1051.525265 11.681222 BFGS: 15 13:19:08 -1053.650711 11.660774 BFGS: 16 13:19:08 -1055.753619 11.637716 BFGS: 17 13:19:08 -1057.833801 11.613581 BFGS: 18 13:19:08 -1059.889534 11.582807 BFGS: 19 13:19:09 -1061.919861 11.548446 BFGS: 20 13:19:09 -1063.924268 11.510476 BFGS: 21 13:19:10 -1065.902527 11.469277 BFGS: 22 13:19:11 -1067.854597 11.424843 BFGS: 23 13:19:11 -1069.780592 11.377314 BFGS: 24 13:19:11 -1071.681015 11.327131 BFGS: 25 13:19:11 -1073.555839 11.273151 BFGS: 26 13:19:12 -1075.406049 11.214829 BFGS: 27 13:19:12 -1077.232165 11.154839 BFGS: 28 13:19:12 -1079.035071 11.091960 BFGS: 29 13:19:12 -1080.814840 11.025047 BFGS: 30 13:19:13 -1082.572096 10.955476 BFGS: 31 13:19:13 -1084.307485 10.883389 BFGS: 32 13:19:13 -1086.021623 10.808884 BFGS: 33 13:19:14 -1087.715107 10.732066 BFGS: 34 13:19:14 -1089.388577 10.653287 BFGS: 35 13:19:14 -1091.042558 10.572125 BFGS: 36 13:19:15 -1092.677547 10.488905 BFGS: 37 13:19:15 -1094.294026 10.403713 BFGS: 38 13:19:15 -1095.892487 10.317823 BFGS: 39 13:19:16 -1097.473012 10.228863 BFGS: 40 13:19:16 -1099.036434 10.138111 BFGS: 41 13:19:17 -1100.583195 10.046009 BFGS: 42 13:19:17 -1102.113663 9.951856 BFGS: 43 13:19:17 -1103.628458 9.856826 BFGS: 44 13:19:17 -1105.127956 9.759460 BFGS: 45 13:19:17 -1106.612587 9.660937 BFGS: 46 13:19:17 -1108.082703 9.560542 BFGS: 47 13:19:18 -1109.538823 9.458740 BFGS: 48 13:19:19 -1110.981575 9.356543 BFGS: 49 13:19:19 -1112.412320 9.253764 BFGS: 50 13:19:19 -1113.831177 9.148055 BFGS: 51 13:19:20 -1115.238470 9.041036 BFGS: 52 13:19:20 -1116.634927 8.932910 BFGS: 53 13:19:20 -1118.021297 8.823564 BFGS: 54 13:19:20 -1119.398531 8.713206 BFGS: 55 13:19:20 -1120.768030 8.604185 BFGS: 56 13:19:20 -1122.130642 8.491836 BFGS: 57 13:19:20 -1123.487250 8.378657 BFGS: 58 13:19:20 -1124.839330 8.265409 BFGS: 59 13:19:21 -1126.187634 8.150149 BFGS: 60 13:19:21 -1127.533716 8.035169 BFGS: 61 13:19:21 -1128.878528 7.920011 BFGS: 62 13:19:21 -1130.223852 7.802264 BFGS: 63 13:19:21 -1131.569889 7.684417 BFGS: 64 13:19:21 -1132.917736 7.566845 BFGS: 65 13:19:22 -1134.267969 7.446283 BFGS: 66 13:19:22 -1135.621666 7.324818 BFGS: 67 13:19:23 -1136.979463 7.202367 BFGS: 68 13:19:23 -1138.341748 7.078672 BFGS: 69 13:19:24 -1139.709390 6.956040 BFGS: 70 13:19:24 -1141.082657 6.830808 BFGS: 71 13:19:25 -1142.460124 6.703246 BFGS: 72 13:19:25 -1143.841030 6.574047 BFGS: 73 13:19:26 -1145.225089 6.444802 BFGS: 74 13:19:26 -1146.610691 6.312019 BFGS: 75 13:19:26 -1147.997918 6.178404 BFGS: 76 13:19:27 -1149.384883 6.041559 BFGS: 77 13:19:27 -1150.771141 5.903824 BFGS: 78 13:19:27 -1152.153945 5.762223 BFGS: 79 13:19:28 -1153.533218 5.621265 BFGS: 80 13:19:28 -1154.905851 5.474558 BFGS: 81 13:19:29 -1156.270109 5.327372 BFGS: 82 13:19:29 -1157.622962 5.175008 BFGS: 83 13:19:29 -1158.962458 5.021187 BFGS: 84 13:19:29 -1160.285657 4.864738 BFGS: 85 13:19:29 -1161.590540 4.704752 BFGS: 86 13:19:30 -1162.874513 4.541291 BFGS: 87 13:19:30 -1164.134870 4.378307 BFGS: 88 13:19:30 -1165.368677 4.207483 BFGS: 89 13:19:31 -1166.574150 4.034110 BFGS: 90 13:19:31 -1167.748083 3.857698 BFGS: 91 13:19:31 -1168.888181 3.680586 BFGS: 92 13:19:32 -1169.993600 3.498705 BFGS: 93 13:19:32 -1171.062305 3.311198 BFGS: 94 13:19:33 -1172.092162 3.121051 BFGS: 95 13:19:33 -1173.081905 2.927314 BFGS: 96 13:19:33 -1174.030294 2.730533 BFGS: 97 13:19:34 -1174.934965 2.529779 BFGS: 98 13:19:34 -1175.794914 2.325943 BFGS: 99 13:19:34 -1176.608220 2.118033 BFGS: 100 13:19:34 -1177.374262 1.902828 BFGS: 101 13:19:34 -1178.089846 1.683295 BFGS: 102 13:19:35 -1178.753551 1.458140 BFGS: 103 13:19:36 -1179.362335 1.227075 BFGS: 104 13:19:36 -1179.913722 0.988994 BFGS: 105 13:19:36 -1180.402458 0.743274 BFGS: 106 13:19:37 -1180.825537 0.611716 BFGS: 107 13:19:37 -1181.176318 0.494820 BFGS: 108 13:19:37 -1181.446927 0.435431 BFGS: 109 13:19:37 -1181.624604 0.317622 BFGS: 110 13:19:38 -1181.697943 0.568807 BFGS: 111 13:19:38 -1181.707655 0.593494 BFGS: 112 13:19:38 -1181.727563 0.585486 BFGS: 113 13:19:38 -1181.777382 0.448911 BFGS: 114 13:19:38 -1181.803481 0.380876 BFGS: 115 13:19:38 -1181.821539 0.336175 BFGS: 116 13:19:38 -1181.830156 0.303012 BFGS: 117 13:19:38 -1181.836430 0.267570 BFGS: 118 13:19:38 -1181.845349 0.210826 BFGS: 119 13:19:38 -1181.853045 0.145767 BFGS: 120 13:19:38 -1181.856210 0.105451 BFGS: 121 13:19:38 -1181.857593 0.079490 BFGS: 122 13:19:39 -1181.858615 0.053048 BFGS: 123 13:19:39 -1181.859310 0.030196 BFGS: 124 13:19:39 -1181.859608 0.017145 BFGS: 125 13:19:39 -1181.859659 0.015506 BFGS: 126 13:19:40 -1181.859673 0.015349 BFGS: 127 13:19:40 -1181.859690 0.014328 BFGS: 128 13:19:40 -1181.859721 0.009953 BFGS: 129 13:19:40 -1181.859744 0.005721 BFGS: 130 13:19:41 -1181.859752 0.001947 BFGS: 131 13:19:41 -1181.859753 0.000271 BFGS: 132 13:19:41 -1181.859753 0.000057 BFGS: 133 13:19:41 -1181.859753 0.000030 BFGS: 134 13:19:41 -1181.859753 0.000001 BFGS: 135 13:19:41 -1181.859753 0.000000 BFGS: 136 13:19:41 -1181.859753 0.000000 BFGS: 137 13:19:41 -1181.859753 0.000000 Minimization converged after 137 steps. Maximum force component: 3.9009787238386474e-09 eV/Angstrom Maximum stress component: 1.9523738967559525e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[1.57912881e-32 0.00000000e+00 2.19128029e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.61638221e-01 5.86111267e-02 7.02421458e-01] [9.41388873e-01 8.03027094e-01 7.02421458e-01] [1.96972906e-01 1.38361779e-01 7.02421458e-01] [5.28304888e-01 3.91944460e-01 3.57547917e-02] [6.08055540e-01 1.36360428e-01 3.57547917e-02] [8.63639572e-01 4.71695112e-01 3.57547917e-02] [1.94971554e-01 7.25277793e-01 3.69088125e-01] [2.74722207e-01 4.69693761e-01 3.69088125e-01] [5.30306239e-01 8.05028446e-01 3.69088125e-01] [1.38361779e-01 9.41388873e-01 2.97578542e-01] [5.86111267e-02 1.96972906e-01 2.97578542e-01] [8.03027094e-01 8.61638221e-01 2.97578542e-01] [8.05028446e-01 2.74722207e-01 6.30911875e-01] [7.25277793e-01 5.30306239e-01 6.30911875e-01] [4.69693761e-01 1.94971554e-01 6.30911875e-01] [4.71695112e-01 6.08055540e-01 9.64245208e-01] [3.91944460e-01 8.63639572e-01 9.64245208e-01] [1.36360428e-01 5.28304888e-01 9.64245208e-01] [5.91149944e-01 5.55301490e-01 8.20573085e-01] [4.44698510e-01 3.58484542e-02 8.20573085e-01] [9.64151546e-01 4.08850056e-01 8.20573085e-01] [2.57816611e-01 8.88634823e-01 1.53906419e-01] [1.11365177e-01 3.69181788e-01 1.53906419e-01] [6.30818212e-01 7.42183389e-01 1.53906419e-01] [9.24483278e-01 2.21968157e-01 4.87239752e-01] [7.78031843e-01 7.02515121e-01 4.87239752e-01] [2.97484879e-01 7.55167224e-02 4.87239752e-01] [4.08850056e-01 4.44698510e-01 1.79426915e-01] [5.55301490e-01 9.64151546e-01 1.79426915e-01] [3.58484542e-02 5.91149944e-01 1.79426915e-01] [7.55167224e-02 7.78031843e-01 5.12760248e-01] [2.21968157e-01 2.97484879e-01 5.12760248e-01] [7.02515121e-01 9.24483278e-01 5.12760248e-01] [7.42183389e-01 1.11365177e-01 8.46093581e-01] [8.88634823e-01 6.30818212e-01 8.46093581e-01] [3.69181788e-01 2.57816611e-01 8.46093581e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [8.79591412e-01 5.23038744e-02 2.04495884e-01] [9.47696126e-01 8.27287538e-01 2.04495884e-01] [1.72712462e-01 1.20408588e-01 2.04495884e-01] [5.46258079e-01 3.85637208e-01 5.37829218e-01] [6.14362792e-01 1.60620871e-01 5.37829218e-01] [8.39379129e-01 4.53741921e-01 5.37829218e-01] [2.12924745e-01 7.18970541e-01 8.71162551e-01] [2.81029459e-01 4.93954204e-01 8.71162551e-01] [5.06045796e-01 7.87075255e-01 8.71162551e-01] [1.20408588e-01 9.47696126e-01 7.95504116e-01] [5.23038744e-02 1.72712462e-01 7.95504116e-01] [8.27287538e-01 8.79591412e-01 7.95504116e-01] [7.87075255e-01 2.81029459e-01 1.28837449e-01] [7.18970541e-01 5.06045796e-01 1.28837449e-01] [4.93954204e-01 2.12924745e-01 1.28837449e-01] [4.53741921e-01 6.14362792e-01 4.62170782e-01] [3.85637208e-01 8.39379129e-01 4.62170782e-01] [1.60620871e-01 5.46258079e-01 4.62170782e-01] [5.95776984e-01 5.68058398e-01 3.21758608e-01] [4.31941602e-01 2.77185857e-02 3.21758608e-01] [9.72281414e-01 4.04223016e-01 3.21758608e-01] [2.62443650e-01 9.01391731e-01 6.55091942e-01] [9.86082688e-02 3.61051919e-01 6.55091942e-01] [6.38948081e-01 7.37556350e-01 6.55091942e-01] [9.29110317e-01 2.34725065e-01 9.88425275e-01] [7.65274935e-01 6.94385252e-01 9.88425275e-01] [3.05614748e-01 7.08896831e-02 9.88425275e-01] [4.04223016e-01 4.31941602e-01 6.78241392e-01] [5.68058398e-01 9.72281414e-01 6.78241392e-01] [2.77185857e-02 5.95776984e-01 6.78241392e-01] [7.08896831e-02 7.65274935e-01 1.15747250e-02] [2.34725065e-01 3.05614748e-01 1.15747250e-02] [6.94385252e-01 9.29110317e-01 1.15747250e-02] [7.37556350e-01 9.86082688e-02 3.44908058e-01] [9.01391731e-01 6.38948081e-01 3.44908058e-01] [3.61051919e-01 2.62443650e-01 3.44908058e-01]] cellpar = Cell([[14.649848179060509, -6.74602571710482e-13, 1.3898027040788016e-30], [-7.324924089529664, 12.687140684651983, -1.1198410637030136e-30], [7.327955473846081e-30, -1.6473866203978495e-31, 4.959162724407545]]) forces = [[-1.12403231e-59 2.52692008e-61 -7.60684088e-30] [ 2.56815389e-30 -1.18259466e-43 3.47741297e-30] [-2.05537336e-59 4.62065387e-61 -1.39096519e-29] [ 2.05428382e-09 1.19692289e-09 3.69134516e-10] [-2.06370754e-09 1.18060053e-09 3.69134516e-10] [ 9.42372231e-12 -2.37752342e-09 3.69134516e-10] [ 2.05428382e-09 1.19692289e-09 3.69134516e-10] [-2.06370754e-09 1.18060053e-09 3.69134516e-10] [ 9.42372231e-12 -2.37752342e-09 3.69134516e-10] [ 2.05428382e-09 1.19692289e-09 3.69134516e-10] [-2.06370754e-09 1.18060053e-09 3.69134516e-10] [ 9.42372231e-12 -2.37752342e-09 3.69134516e-10] [-2.05428382e-09 -1.19692289e-09 -3.69134516e-10] [ 2.06370754e-09 -1.18060053e-09 -3.69134516e-10] [-9.42372231e-12 2.37752342e-09 -3.69134516e-10] [-2.05428382e-09 -1.19692289e-09 -3.69134516e-10] [ 2.06370754e-09 -1.18060053e-09 -3.69134516e-10] [-9.42372231e-12 2.37752342e-09 -3.69134516e-10] [-2.05428382e-09 -1.19692289e-09 -3.69134516e-10] [ 2.06370754e-09 -1.18060053e-09 -3.69134516e-10] [-9.42372231e-12 2.37752342e-09 -3.69134516e-10] [ 2.19922836e-09 -3.23473714e-09 4.58434020e-10] [ 1.70175036e-09 3.52195620e-09 4.58434020e-10] [-3.90097872e-09 -2.87219060e-10 4.58434020e-10] [ 2.19922836e-09 -3.23473714e-09 4.58434020e-10] [ 1.70175036e-09 3.52195620e-09 4.58434020e-10] [-3.90097872e-09 -2.87219060e-10 4.58434020e-10] [ 2.19922836e-09 -3.23473714e-09 4.58434020e-10] [ 1.70175036e-09 3.52195620e-09 4.58434020e-10] [-3.90097872e-09 -2.87219060e-10 4.58434020e-10] [-2.19922836e-09 3.23473714e-09 -4.58434020e-10] [-1.70175036e-09 -3.52195620e-09 -4.58434020e-10] [ 3.90097872e-09 2.87219060e-10 -4.58434020e-10] [-2.19922836e-09 3.23473714e-09 -4.58434020e-10] [-1.70175036e-09 -3.52195620e-09 -4.58434020e-10] [ 3.90097872e-09 2.87219060e-10 -4.58434020e-10] [-2.19922836e-09 3.23473714e-09 -4.58434020e-10] [-1.70175036e-09 -3.52195620e-09 -4.58434020e-10] [ 3.90097872e-09 2.87219060e-10 -4.58434020e-10] [-6.42038472e-31 -3.33612976e-30 -7.17216426e-30] [-1.28407694e-30 -2.22408651e-30 -4.73249298e-62] [-1.02768668e-59 2.31032693e-61 -6.95482595e-30] [-9.02038462e-10 9.80466714e-10 -1.39619061e-09] [-3.98089851e-10 -1.27142158e-09 -1.39619061e-09] [ 1.30012831e-09 2.90954867e-10 -1.39619061e-09] [-9.02038462e-10 9.80466714e-10 -1.39619061e-09] [-3.98089851e-10 -1.27142158e-09 -1.39619061e-09] [ 1.30012831e-09 2.90954867e-10 -1.39619061e-09] [-9.02038462e-10 9.80466714e-10 -1.39619061e-09] [-3.98089851e-10 -1.27142158e-09 -1.39619061e-09] [ 1.30012831e-09 2.90954867e-10 -1.39619061e-09] [ 9.02038462e-10 -9.80466714e-10 1.39619061e-09] [ 3.98089851e-10 1.27142158e-09 1.39619061e-09] [-1.30012831e-09 -2.90954867e-10 1.39619061e-09] [ 9.02038462e-10 -9.80466714e-10 1.39619061e-09] [ 3.98089851e-10 1.27142158e-09 1.39619061e-09] [-1.30012831e-09 -2.90954867e-10 1.39619061e-09] [ 9.02038462e-10 -9.80466714e-10 1.39619061e-09] [ 3.98089851e-10 1.27142158e-09 1.39619061e-09] [-1.30012831e-09 -2.90954867e-10 1.39619061e-09] [-1.25329942e-09 -1.54013894e-09 -2.91497783e-10] [ 1.96044916e-09 -3.15319669e-10 -2.91497783e-10] [-7.07149738e-10 1.85545861e-09 -2.91497783e-10] [-1.25329942e-09 -1.54013894e-09 -2.91497783e-10] [ 1.96044916e-09 -3.15319669e-10 -2.91497783e-10] [-7.07149738e-10 1.85545861e-09 -2.91497783e-10] [-1.25329942e-09 -1.54013894e-09 -2.91497783e-10] [ 1.96044916e-09 -3.15319669e-10 -2.91497783e-10] [-7.07149738e-10 1.85545861e-09 -2.91497783e-10] [ 1.25329942e-09 1.54013894e-09 2.91497783e-10] [-1.96044916e-09 3.15319669e-10 2.91497783e-10] [ 7.07149738e-10 -1.85545861e-09 2.91497783e-10] [ 1.25329942e-09 1.54013894e-09 2.91497783e-10] [-1.96044916e-09 3.15319669e-10 2.91497783e-10] [ 7.07149738e-10 -1.85545861e-09 2.91497783e-10] [ 1.25329942e-09 1.54013894e-09 2.91497783e-10] [-1.96044916e-09 3.15319669e-10 2.91497783e-10] [ 7.07149738e-10 -1.85545861e-09 2.91497783e-10]] stress = [-4.69930726e-12 -4.69930726e-12 -1.95237390e-11 -1.29720756e-41 4.58310040e-42 1.59734037e-27] energy per atom = -15.152048109781886 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0